(3aS,3bS,9aR,9bR,11aS)-N-(1H-benzimidazol-2-ylmethyl)-8-fluoro-6,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide

C28H37FN4O2 — CID 91451529

IUPAC(3aS,3bS,9aR,9bR,11aS)-N-(1H-benzimidazol-2-ylmethyl)-8-fluoro-6,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide
SMILESCN1C(=O)C(F)(C(=O)NCc2nc3ccccc3[nH]2)C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C28H37FN4O2/c1-26-13-6-7-18(26)17-10-11-22-27(2,19(17)12-14-26)16-28(29,25(35)33(22)3)24(34)30-15-23-31-20-8-4-5-9-21(20)32-23/h4-5,8-9,17-19,22H,6-7,10-16H2,1-3H3,(H,30,34)(H,31,32)/t17-,18-,19+,22?,26-,27+,28?/m0/s1
InChIKeySRPBZRRDPAFFGO-SGGLPNJSSA-N
MW480.63 g/mol
LogP4.75
Rot. Bonds3

About (3aS,3bS,9aR,9bR,11aS)-N-(1H-benzimidazol-2-ylmethyl)-8-fluoro-6,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide

(3aS,3bS,9aR,9bR,11aS)-N-(1H-benzimidazol-2-ylmethyl)-8-fluoro-6,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide (PubChem CID 91451529) has the molecular formula C28H37FN4O2 and a molecular weight of 480.63 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-N-(1H-benzimidazol-2-ylmethyl)-8-fluoro-6,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bR,11aS)-N-(1H-benzimidazol-2-ylmethyl)-8-fluoro-6,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide
PubChem CID91451529
Molecular FormulaC28H37FN4O2
Molecular Weight480.63 g/mol
Exact Mass480.29
IUPAC Name(3aS,3bS,9aR,9bR,11aS)-N-(1H-benzimidazol-2-ylmethyl)-8-fluoro-6,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide
SMILESCN1C(=O)C(F)(C(=O)NCc2nc3ccccc3[nH]2)C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C28H37FN4O2/c1-26-13-6-7-18(26)17-10-11-22-27(2,19(17)12-14-26)16-28(29,25(35)33(22)3)24(34)30-15-23-31-20-8-4-5-9-21(20)32-23/h4-5,8-9,17-19,22H,6-7,10-16H2,1-3H3,(H,30,34)(H,31,32)/t17-,18-,19+,22?,26-,27+,28?/m0/s1
InChIKeySRPBZRRDPAFFGO-SGGLPNJSSA-N
XLogP4.75
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3aS,3bS,9aR,9bR,11aS)-N-(1H-benzimidazol-2-ylmethyl)-8-fluoro-6,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide with MolForge

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Related Compounds

(1S,3aS,5aR,8R,9aR,11aS)-N-(1H-benzimidazol-2-ylmethyl)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
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(3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-pyridin-3-yl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
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CID 174789546

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aS)-N-(1H-benzimidazol-2-ylmethyl)-8-fluoro-6,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide?
The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-N-(1H-benzimidazol-2-ylmethyl)-8-fluoro-6,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide (CID 91451529) is (3aS,3bS,9aR,9bR,11aS)-N-(1H-benzimidazol-2-ylmethyl)-8-fluoro-6,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide.
What is the SMILES notation for (3aS,3bS,9aR,9bR,11aS)-N-(1H-benzimidazol-2-ylmethyl)-8-fluoro-6,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide?
The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-N-(1H-benzimidazol-2-ylmethyl)-8-fluoro-6,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide is CN1C(=O)C(F)(C(=O)NCc2nc3ccccc3[nH]2)C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)CCC[C@@H]12.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-N-(1H-benzimidazol-2-ylmethyl)-8-fluoro-6,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide?
The InChIKey is SRPBZRRDPAFFGO-SGGLPNJSSA-N. The full InChI is InChI=1S/C28H37FN4O2/c1-26-13-6-7-18(26)17-10-11-22-27(2,19(17)12-14-26)16-28(29,25(35)33(22)3)24(34)30-15-23-31-20-8-4-5-9-21(20)32-23/h4-5,8-9,17-19,22H,6-7,10-16H2,1-3H3,(H,30,34)(H,31,32)/t17-,18-,19+,22?,26-,27+,28?/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aS)-N-(1H-benzimidazol-2-ylmethyl)-8-fluoro-6,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide?
(3aS,3bS,9aR,9bR,11aS)-N-(1H-benzimidazol-2-ylmethyl)-8-fluoro-6,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide has a molecular weight of 480.63 g/mol, XLogP of 4.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bR,11aS)-N-(1H-benzimidazol-2-ylmethyl)-8-fluoro-6,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carboxamide is sourced from PubChem (CID 91451529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).